Inhibitory effect of compounds extracted from Monochoria hastata (L.) Solms on SARS-CoV-2 main protease: An insight from molecular docking and MD-simulation studies

Using molecular docking and other studies, 20 compounds extracted from Monochoria hastata (L.) Solms were screened, and their inhibitory efficiency examined against main protease (3CLpro) of SARS CoV-2. All the compounds were found to binding with 3CLpro through van der Waals and electrostatic force...

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Autores principales: Baildya, Nabajyoti, Ghosh, Narendra Nath, Chattopadhyay, Asoke P., Mandal, Vivekananda, Majumdar, Sourav, Ansary, Delwar, Sarkar, Md Muttakin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8846558/
https://www.ncbi.nlm.nih.gov/pubmed/35185220
http://dx.doi.org/10.1016/j.molstruc.2022.132644
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author Baildya, Nabajyoti
Ghosh, Narendra Nath
Chattopadhyay, Asoke P.
Mandal, Vivekananda
Majumdar, Sourav
Ansary, Delwar
Sarkar, Md Muttakin
author_facet Baildya, Nabajyoti
Ghosh, Narendra Nath
Chattopadhyay, Asoke P.
Mandal, Vivekananda
Majumdar, Sourav
Ansary, Delwar
Sarkar, Md Muttakin
author_sort Baildya, Nabajyoti
collection PubMed
description Using molecular docking and other studies, 20 compounds extracted from Monochoria hastata (L.) Solms were screened, and their inhibitory efficiency examined against main protease (3CLpro) of SARS CoV-2. All the compounds were found to binding with 3CLpro through van der Waals and electrostatic forces of attractions. Among them, Azelaic dihydrazide (ADZ) was found to have the highest docking score. 3CLpro-ADZ complex was studied by MD simulation. ADZ was found to disrupt the structure of 3CLpro after 2 ns. RMSD and RMSF analysis along with sequence and binding energy analysis suggest that ADZ can be a potential drug against SARS CoV-2.
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spelling pubmed-88465582022-02-16 Inhibitory effect of compounds extracted from Monochoria hastata (L.) Solms on SARS-CoV-2 main protease: An insight from molecular docking and MD-simulation studies Baildya, Nabajyoti Ghosh, Narendra Nath Chattopadhyay, Asoke P. Mandal, Vivekananda Majumdar, Sourav Ansary, Delwar Sarkar, Md Muttakin J Mol Struct Article Using molecular docking and other studies, 20 compounds extracted from Monochoria hastata (L.) Solms were screened, and their inhibitory efficiency examined against main protease (3CLpro) of SARS CoV-2. All the compounds were found to binding with 3CLpro through van der Waals and electrostatic forces of attractions. Among them, Azelaic dihydrazide (ADZ) was found to have the highest docking score. 3CLpro-ADZ complex was studied by MD simulation. ADZ was found to disrupt the structure of 3CLpro after 2 ns. RMSD and RMSF analysis along with sequence and binding energy analysis suggest that ADZ can be a potential drug against SARS CoV-2. Elsevier B.V. 2022-06-05 2022-02-15 /pmc/articles/PMC8846558/ /pubmed/35185220 http://dx.doi.org/10.1016/j.molstruc.2022.132644 Text en © 2022 Elsevier B.V. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Article
Baildya, Nabajyoti
Ghosh, Narendra Nath
Chattopadhyay, Asoke P.
Mandal, Vivekananda
Majumdar, Sourav
Ansary, Delwar
Sarkar, Md Muttakin
Inhibitory effect of compounds extracted from Monochoria hastata (L.) Solms on SARS-CoV-2 main protease: An insight from molecular docking and MD-simulation studies
title Inhibitory effect of compounds extracted from Monochoria hastata (L.) Solms on SARS-CoV-2 main protease: An insight from molecular docking and MD-simulation studies
title_full Inhibitory effect of compounds extracted from Monochoria hastata (L.) Solms on SARS-CoV-2 main protease: An insight from molecular docking and MD-simulation studies
title_fullStr Inhibitory effect of compounds extracted from Monochoria hastata (L.) Solms on SARS-CoV-2 main protease: An insight from molecular docking and MD-simulation studies
title_full_unstemmed Inhibitory effect of compounds extracted from Monochoria hastata (L.) Solms on SARS-CoV-2 main protease: An insight from molecular docking and MD-simulation studies
title_short Inhibitory effect of compounds extracted from Monochoria hastata (L.) Solms on SARS-CoV-2 main protease: An insight from molecular docking and MD-simulation studies
title_sort inhibitory effect of compounds extracted from monochoria hastata (l.) solms on sars-cov-2 main protease: an insight from molecular docking and md-simulation studies
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8846558/
https://www.ncbi.nlm.nih.gov/pubmed/35185220
http://dx.doi.org/10.1016/j.molstruc.2022.132644
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